# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lt5_0m
_database_code_depnum_ccdc_archive 'CCDC 2362133'
loop_
_audit_author_name
_audit_author_address
'Letizia Trovarelli'
;University of Perugia
Italy
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_audit_creation_date             2023-11-09T10:18:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 GdF4BDC
;
_chemical_formula_sum            'C15 H8 F6 Gd N1 O8'
_chemical_formula_weight         601.47

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   7.7894(2)
_cell_length_b                   21.8151(6)
_cell_length_c                   10.1789(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.8000(10)
_cell_angle_gamma                90
_cell_volume                     1709.30(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group            'P 21/a'
_symmetry_Hall_group             '-P 2yab'
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1300
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_crystal_description       
;
 prysmatic
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.596300
_exptl_absorpt_correction_T_max  0.746100

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 Venture'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_number            38028
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5243
_reflns_number_gt                4683
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0177P)²+3.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5243
_refine_ls_number_parameters     288
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.964319(15) 0.281704(5) 1.011910(12) 0.01338(4) Uani 1 1 d . . .
O4 O 0.9850(3) 0.30999(12) 0.7777(2) 0.0292(5) Uani 1 1 d . . .
F1 F 0.6257(3) 0.33708(9) 0.66050(19) 0.0350(4) Uani 1 1 d . . .
O3 O 0.7566(3) 0.36109(9) 0.9932(2) 0.0253(4) Uani 1 1 d . . .
O5 O 0.7063(3) 0.24277(10) 0.8744(2) 0.0236(4) Uani 1 1 d . . .
O2 O 1.2402(3) 0.25814(10) 1.1495(2) 0.0235(4) Uani 1 1 d . . .
O6 O 0.9369(3) 0.30544(12) 0.2452(2) 0.0308(5) Uani 1 1 d . . .
F2 F 0.7185(3) 0.36046(9) 0.4237(2) 0.0424(5) Uani 1 1 d . . .
F3 F 0.7197(4) 0.12667(10) 0.6017(2) 0.0463(6) Uani 1 1 d . . .
O010 O 0.4885(3) 0.33023(10) 1.0149(3) 0.0332(6) Uani 1 1 d . . .
C10 C 0.4718(5) 0.53179(15) 0.8845(4) 0.0362(8) Uani 1 1 d . . .
F4 F 0.8127(3) 0.15021(10) 0.3635(2) 0.0448(6) Uani 1 1 d . . .
O1 O 1.1393(3) 0.37021(10) 1.0309(3) 0.0293(5) Uani 1 1 d D . .
F6 F 0.4448(6) 0.56187(12) 0.7679(3) 0.0834(12) Uani 1 1 d . . .
C6 C 0.7181(4) 0.18474(14) 0.5583(3) 0.0254(6) Uani 1 1 d . . .
C4 C 0.6740(4) 0.29038(14) 0.5894(3) 0.0233(6) Uani 1 1 d . . .
C5 C 0.6726(4) 0.23150(14) 0.6379(3) 0.0206(5) Uani 1 1 d . . .
C3 C 0.7209(4) 0.30248(14) 0.4665(3) 0.0245(6) Uani 1 1 d . . .
C7 C 0.7640(4) 0.19684(15) 0.4351(3) 0.0258(6) Uani 1 1 d . . .
C020 C 0.5441(4) 0.43707(12) 1.0010(3) 0.0222(6) Uani 1 1 d . . .
C8 C 0.6186(4) 0.21997(13) 0.7719(3) 0.0198(5) Uani 1 1 d . . .
F5 F 0.5238(5) 0.44260(13) 0.7693(3) 0.0828(12) Uani 1 1 d . . .
N1 N 0.9098(9) 0.5003(3) 0.6844(7) 0.0984(19) Uani 1 1 d . . .
C2 C 0.7656(4) 0.25598(14) 0.3861(3) 0.0220(5) Uani 1 1 d . . .
C1 C 0.8164(4) 0.26915(13) 0.2523(3) 0.0203(5) Uani 1 1 d . . .
C027 C 0.6012(4) 0.37016(12) 1.0030(3) 0.0215(5) Uani 1 1 d . . .
C028 C 0.5137(5) 0.47031(15) 0.8856(4) 0.0375(8) Uani 1 1 d . . .
O23 O 1.0682(6) 0.4658(2) 0.8813(7) 0.127(2) Uani 1 1 d . . .
C22 C 0.9550(11) 0.4579(3) 0.7721(9) 0.100(3) Uani 1 1 d . . .
C20 C 1.0040(14) 0.5539(4) 0.6956(12) 0.169(5) Uani 1 1 d . . .
H20A H 0.9586 0.5811 0.6247 0.253 Uiso 1 1 calc R . .
H20B H 1.1235 0.545 0.6905 0.253 Uiso 1 1 calc R . .
H20C H 0.9957 0.5729 0.7794 0.253 Uiso 1 1 calc R . .
C21 C 0.7586(14) 0.4948(4) 0.5723(12) 0.155(4) Uani 1 1 d . . .
H21A H 0.7502 0.5315 0.5196 0.233 Uiso 1 1 calc R . .
H21B H 0.653 0.4891 0.6086 0.233 Uiso 1 1 calc R . .
H21C H 0.7767 0.4603 0.5176 0.233 Uiso 1 1 calc R . .
H1 H 1.266(3) 0.369(3) 1.037(6) 0.10(2) Uiso 1 1 d D . .
H2 H 1.104(9) 0.403(2) 0.966(5) 0.11(2) Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd01 O1 2.354(2) . ?
Gd01 O3 2.358(2) . ?
Gd01 O5 2.421(2) . ?
Gd01 O2 2.433(2) . ?
Gd01 O010 2.449(2) 4_665 ?
Gd01 O6 2.471(2) 1_556 ?
Gd01 O4 2.492(2) . ?
Gd01 O2 2.552(2) 4_565 ?
Gd01 O5 2.570(2) 4_665 ?
Gd01 C1 2.873(3) 1_556 ?
Gd01 C8 2.883(3) 4_665 ?
O4 C8 1.238(3) 4_665 ?
F1 C4 1.337(3) . ?
O3 C027 1.245(3) . ?
O5 C8 1.259(3) . ?
O5 Gd01 2.570(2) 4_565 ?
O2 C1 1.269(3) 4_666 ?
O2 Gd01 2.552(2) 4_665 ?
O6 C1 1.239(4) . ?
O6 Gd01 2.471(2) 1_554 ?
F2 C3 1.337(4) . ?
F3 C6 1.341(4) . ?
O010 C027 1.256(3) . ?
O010 Gd01 2.449(2) 4_565 ?
C10 F6 1.344(4) . ?
C10 C020 1.371(5) 3_667 ?
C10 C028 1.380(5) . ?
F4 C7 1.340(3) . ?
C6 C7 1.380(4) . ?
C6 C5 1.383(4) . ?
C4 C5 1.377(4) . ?
C4 C3 1.382(4) . ?
C5 C8 1.508(4) . ?
C3 C2 1.381(4) . ?
C7 C2 1.384(4) . ?
C020 C028 1.370(5) . ?
C020 C10 1.371(5) 3_667 ?
C020 C027 1.525(4) . ?
C8 O4 1.238(3) 4_565 ?
C8 Gd01 2.883(3) 4_565 ?
F5 C028 1.342(4) . ?
N1 C22 1.297(9) . ?
N1 C20 1.375(10) . ?
N1 C21 1.514(11) . ?
C2 C1 1.503(4) . ?
C1 O2 1.269(3) 4_564 ?
C1 Gd01 2.873(3) 1_554 ?
O23 C22 1.320(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd01 O3 77.64(8) . . ?
O1 Gd01 O5 138.97(8) . . ?
O3 Gd01 O5 73.27(8) . . ?
O1 Gd01 O2 71.14(8) . . ?
O3 Gd01 O2 137.41(8) . . ?
O5 Gd01 O2 147.20(8) . . ?
O1 Gd01 O010 140.73(8) . 4_665 ?
O3 Gd01 O010 141.62(7) . 4_665 ?
O5 Gd01 O010 73.31(8) . 4_665 ?
O2 Gd01 O010 73.90(8) . 4_665 ?
O1 Gd01 O6 83.29(8) . 1_556 ?
O3 Gd01 O6 76.38(9) . 1_556 ?
O5 Gd01 O6 116.30(7) . 1_556 ?
O2 Gd01 O6 71.92(7) . 1_556 ?
O010 Gd01 O6 102.39(9) 4_665 1_556 ?
O1 Gd01 O4 75.77(9) . . ?
O3 Gd01 O4 83.39(8) . . ?
O5 Gd01 O4 72.72(7) . . ?
O2 Gd01 O4 114.99(7) . . ?
O010 Gd01 O4 104.06(9) 4_665 . ?
O6 Gd01 O4 153.54(9) 1_556 . ?
O1 Gd01 O2 132.09(8) . 4_565 ?
O3 Gd01 O2 77.04(7) . 4_565 ?
O5 Gd01 O2 67.71(7) . 4_565 ?
O2 Gd01 O2 103.31(7) . 4_565 ?
O010 Gd01 O2 73.22(7) 4_665 4_565 ?
O6 Gd01 O2 51.48(7) 1_556 4_565 ?
O4 Gd01 O2 139.39(7) . 4_565 ?
O1 Gd01 O5 75.61(8) . 4_665 ?
O3 Gd01 O5 131.31(7) . 4_665 ?
O5 Gd01 O5 103.02(6) . 4_665 ?
O2 Gd01 O5 67.24(7) . 4_665 ?
O010 Gd01 O5 74.83(7) 4_665 4_665 ?
O6 Gd01 O5 138.18(7) 1_556 4_665 ?
O4 Gd01 O5 50.96(7) . 4_665 ?
O2 Gd01 O5 148.05(7) 4_565 4_665 ?
O1 Gd01 C1 108.11(9) . 1_556 ?
O3 Gd01 C1 77.23(8) . 1_556 ?
O5 Gd01 C1 93.06(7) . 1_556 ?
O2 Gd01 C1 85.62(7) . 1_556 ?
O010 Gd01 C1 86.24(8) 4_665 1_556 ?
O6 Gd01 C1 25.41(8) 1_556 1_556 ?
O4 Gd01 C1 158.69(8) . 1_556 ?
O2 Gd01 C1 26.22(7) 4_565 1_556 ?
O5 Gd01 C1 150.16(7) 4_665 1_556 ?
O1 Gd01 C8 76.64(8) . 4_665 ?
O3 Gd01 C8 108.10(8) . 4_665 ?
O5 Gd01 C8 85.54(7) . 4_665 ?
O2 Gd01 C8 92.25(7) . 4_665 ?
O010 Gd01 C8 87.53(8) 4_665 4_665 ?
O6 Gd01 C8 157.72(8) 1_556 4_665 ?
O4 Gd01 C8 25.31(7) . 4_665 ?
O2 Gd01 C8 150.40(7) 4_565 4_665 ?
O5 Gd01 C8 25.88(7) 4_665 4_665 ?
C1 Gd01 C8 173.75(8) 1_556 4_665 ?
C8 O4 Gd01 95.33(17) 4_665 . ?
C027 O3 Gd01 140.68(19) . . ?
C8 O5 Gd01 156.25(19) . . ?
C8 O5 Gd01 91.09(16) . 4_565 ?
Gd01 O5 Gd01 111.78(8) . 4_565 ?
C1 O2 Gd01 146.49(19) 4_666 . ?
C1 O2 Gd01 91.12(16) 4_666 4_665 ?
Gd01 O2 Gd01 111.97(8) . 4_665 ?
C1 O6 Gd01 95.73(17) . 1_554 ?
C027 O010 Gd01 138.08(18) . 4_565 ?
F6 C10 C020 119.1(3) . 3_667 ?
F6 C10 C028 119.1(3) . . ?
C020 C10 C028 121.8(3) 3_667 . ?
F3 C6 C7 119.3(3) . . ?
F3 C6 C5 119.6(3) . . ?
C7 C6 C5 121.1(3) . . ?
F1 C4 C5 119.9(2) . . ?
F1 C4 C3 118.7(3) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C8 119.9(2) . . ?
C6 C5 C8 122.6(3) . . ?
F2 C3 C2 119.6(3) . . ?
F2 C3 C4 118.9(3) . . ?
C2 C3 C4 121.5(3) . . ?
F4 C7 C6 118.9(3) . . ?
F4 C7 C2 119.5(3) . . ?
C6 C7 C2 121.6(3) . . ?
C028 C020 C10 116.1(3) . 3_667 ?
C028 C020 C027 122.0(3) . . ?
C10 C020 C027 121.8(3) 3_667 . ?
O4 C8 O5 121.5(3) 4_565 . ?
O4 C8 C5 119.0(3) 4_565 . ?
O5 C8 C5 119.5(3) . . ?
O4 C8 Gd01 59.36(15) 4_565 4_565 ?
O5 C8 Gd01 63.03(14) . 4_565 ?
C5 C8 Gd01 168.0(2) . 4_565 ?
C22 N1 C20 117.6(8) . . ?
C22 N1 C21 124.1(7) . . ?
C20 N1 C21 118.3(7) . . ?
C3 C2 C7 117.0(3) . . ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C1 121.6(3) . . ?
O6 C1 O2 121.0(3) . 4_564 ?
O6 C1 C2 118.8(3) . . ?
O2 C1 C2 120.2(3) 4_564 . ?
O6 C1 Gd01 58.86(14) . 1_554 ?
O2 C1 Gd01 62.66(14) 4_564 1_554 ?
C2 C1 Gd01 170.2(2) . 1_554 ?
O3 C027 O010 126.9(3) . . ?
O3 C027 C020 115.8(2) . . ?
O010 C027 C020 117.3(2) . . ?
F5 C028 C020 119.5(3) . . ?
F5 C028 C10 118.4(3) . . ?
C020 C028 C10 122.1(3) . . ?
N1 C22 O23 124.2(7) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_symmetry_space_group_name_H-M   'P 21/a'
_chemical_formula_moiety         'C12 H2 F6 Gd O7, C3 H6 N O'
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
